21871-10-3 (维诺达林,Vernodalin)

CAS号:
21871-10-3
中文名称:
维诺达林
英文名称:
Vernodalin
分子式:
C19H20O7
分子量:
360.357906341553

维诺达林(21871-10-3)名称与标识符

名称

英文别名:
Vernodalin;2-Hydroxymethylpropenoic acid [(3aR,9aβ,9bα)-decahydro-5aβ-vinyl-3,9-bis(methylene)-2,8-dioxo-2H-furo[2,3-f][2]benzopyran-4β-yl] ester;CHEBI:9959;5a-Ethenyl-3,9-dimethylidene-2,8-dioxodecahydro-2H-furo[2,3-f][2]benzopyran-4-yl 2-(hydroxymethyl)prop-2-enoate;DTXSID20944472;Hydracrylic acid, 2-methylene-, ester with 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-2H-furo(2,3-f)(2)benzopyran-2,8(3H)-dione, (+)-;Q27108533;2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,5aR,9aR,9bR)-5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester;2-Propenoic acid, 2-(hydroxymethyl)-, 5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester, (3aR-(3aalpha,4alpha,5aalpha,9aalpha,9bbeta))-;CHEMBL251225;[(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate;2H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-, 2-methylenehydracrylate, (+)-;C09576;21871-10-3;SCHEMBL23589779;(1R,2R,6R,7S,9S)-9-Ethenyl-5,13-dimethylidene-4,12-dioxo-3,11-dioxatricyclo(7.4.0.0,)tridecan-7-yl 2-(hydroxymethyl)prop-2-enoic acid;(1R,2R,6R,7S,9S)-9-Ethenyl-5,13-dimethylidene-4,12-dioxo-3,11-dioxatricyclo[7.4.0.0,]tridecan-7-yl 2-(hydroxymethyl)prop-2-enoic acid;((3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro(2,3-f)isochromen-4-yl) 2-(hydroxymethyl)prop-2-enoate;

标识符

InChIKey:
ZSXNBLOPYIJLQV-WSVVRNJXSA-N
Inchi:
1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1
SMILES:
O1C(C(=C)[C@@H]2[C@H](C[C@]3(C=C)COC(C(=C)[C@@H]3[C@@H]12)=O)OC(C(=C)CO)=O)=O

维诺达林(21871-10-3)物化性质

计算特性

  • 精确分子量 : 360.12090297g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 5
  • 同位素质量 : 360.12090297g/mol
  • 重原子数量 : 26
  • 复杂度 : 749
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.6
  • 拓扑分子极性表面积 : 99.1Ų

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